N-[(3-ethoxyphenyl)methyl]-3-methylsulfonylpropan-1-amine

C13H21NO3S — CID 54905042

IUPACN-[(3-ethoxyphenyl)methyl]-3-methylsulfonylpropan-1-amine
SMILESCCOc1cccc(CNCCCS(C)(=O)=O)c1
InChIInChI=1S/C13H21NO3S/c1-3-17-13-7-4-6-12(10-13)11-14-8-5-9-18(2,15)16/h4,6-7,10,14H,3,5,8-9,11H2,1-2H3
InChIKeyIPNCJMXPAOKWEV-UHFFFAOYSA-N
MW271.38 g/mol
LogP1.61
Rot. Bonds8

About N-[(3-ethoxyphenyl)methyl]-3-methylsulfonylpropan-1-amine

N-[(3-ethoxyphenyl)methyl]-3-methylsulfonylpropan-1-amine (PubChem CID 54905042) has the molecular formula C13H21NO3S and a molecular weight of 271.38 g/mol. Its IUPAC name is N-[(3-ethoxyphenyl)methyl]-3-methylsulfonylpropan-1-amine.

Molecular Properties

Compound NameN-[(3-ethoxyphenyl)methyl]-3-methylsulfonylpropan-1-amine
PubChem CID54905042
Molecular FormulaC13H21NO3S
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC NameN-[(3-ethoxyphenyl)methyl]-3-methylsulfonylpropan-1-amine
SMILESCCOc1cccc(CNCCCS(C)(=O)=O)c1
InChIInChI=1S/C13H21NO3S/c1-3-17-13-7-4-6-12(10-13)11-14-8-5-9-18(2,15)16/h4,6-7,10,14H,3,5,8-9,11H2,1-2H3
InChIKeyIPNCJMXPAOKWEV-UHFFFAOYSA-N
XLogP1.61
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(3-ethoxyphenyl)methyl]-2-ethylsulfonylethanamine
CID 60871815
N-[(3-ethoxyphenyl)methyl]pentan-1-amine
CID 4717531
N-[(3-ethoxyphenyl)methyl]heptan-1-amine
CID 4717571
N'-[(3-ethoxyphenyl)methyl]butane-1,4-diamine
CID 60895275
5-[(3-ethoxyphenyl)methylamino]pentan-1-ol
CID 17206726
methyl 3-[(3-ethoxyphenyl)methylamino]propanoate
CID 60874455
N-methyl-1-[3-(3-methylsulfonylpropoxy)phenyl]methanamine
CID 63191009
N-[(3-ethoxyphenyl)methyl]but-3-yn-1-amine
CID 63654869
2-chloro-N-[(3-ethoxyphenyl)methyl]ethanesulfonamide
CID 107650948
1-(4-ethoxyphenyl)-N-[(3-ethoxyphenyl)methyl]methanamine
CID 60776460
2-[2-[(3-ethoxyphenyl)methylamino]ethylamino]ethanol;dihydrochloride
CID 17295669
3-[(3-ethoxyphenyl)methylamino]propanenitrile
CID 60872565

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethoxyphenyl)methyl]-3-methylsulfonylpropan-1-amine?
The IUPAC name of N-[(3-ethoxyphenyl)methyl]-3-methylsulfonylpropan-1-amine (CID 54905042) is N-[(3-ethoxyphenyl)methyl]-3-methylsulfonylpropan-1-amine.
What is the SMILES notation for N-[(3-ethoxyphenyl)methyl]-3-methylsulfonylpropan-1-amine?
The canonical SMILES for N-[(3-ethoxyphenyl)methyl]-3-methylsulfonylpropan-1-amine is CCOc1cccc(CNCCCS(C)(=O)=O)c1.
What is the InChIKey of N-[(3-ethoxyphenyl)methyl]-3-methylsulfonylpropan-1-amine?
The InChIKey is IPNCJMXPAOKWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3S/c1-3-17-13-7-4-6-12(10-13)11-14-8-5-9-18(2,15)16/h4,6-7,10,14H,3,5,8-9,11H2,1-2H3.
What are the key properties of N-[(3-ethoxyphenyl)methyl]-3-methylsulfonylpropan-1-amine?
N-[(3-ethoxyphenyl)methyl]-3-methylsulfonylpropan-1-amine has a molecular weight of 271.38 g/mol, XLogP of 1.61, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethoxyphenyl)methyl]-3-methylsulfonylpropan-1-amine is sourced from PubChem (CID 54905042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).